钛团簇的结构及电子亲和势的理论研究
태단족적결구급전자친화세적이론연구
Equilibrium geometries and adiabatic electron affinities of small Tin clusters
  • 万方数据
    原子与分子物理学报 원자여분자물이학보
    CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
    2009年 2期 290-294 ,共5页

    赵丽霞%冯晓娟%曹廷廷%雷用敏%罗有华

    조려하%풍효연%조정정%뢰용민%라유화

    密度泛函%钛团簇%稳定结构%电子亲和势 密度汎函%鈦糰簇%穩定結構%電子親和勢
    밀도범함%태단족%은정결구%전자친화세
    density functional theory%Ti cluster%equilibrium geometry%electron affinity
    基于密度泛函理论详细地研究了金属钛的小尺寸团簇的稳定结构及电子性质.具体采用的计算方法是B3LYP/CEP-121G.在这项工作中,我们发现计算的电子亲和势的值与实验值符合的很好,但与原先的理论研究有些不同.
    기우밀도범함이론상세지연구료금속태적소척촌단족적은정결구급전자성질.구체채용적계산방법시B3LYP/CEP-121G.재저항공작중,아문발현계산적전자친화세적치여실험치부합적흔호,단여원선적이론연구유사불동.
    The equilibrium geometries and electronic properties of Tin clusters have been systematically investigated by density functional theory.The structure optimizations and frequency analysis are performed with the B3LYP functional and CEP-121G basis set.In present work,we find that the calculated adiabatic electron affinities are in excellent agreement with available experimental values.But there is difference from previous theoretical results.
    원문보기 원문다운로드 사이트로이동
저자의 최근 논문